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ASINEX-ZINC00094366

 MMsINC code: MMs00073824
Type: Neutral
Formula: C8H6N4O2
SMILES:   OC(=O)c1ccc(cc1)-c1[nH]nnn1
InChI:   InChI=1/C8H6N4O2/c13-8(14)6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H,(H,13,14)(H,9,10,11,12)

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Potential Energy
Epot(MMFF94)=34.1666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.162 g/mol  logS: -1.99052  SlogP: 0.5649  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.67643e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09969  Sterimol/B3: 2.42041
  Sterimol/B4: 4.84121  Sterimol/L: 12.6465 
 
 Surface and Volume Properties
  Accessible surface: 349.72  Positive charged surface: 155.083  Negative charged surface: 159.93  Volume: 161.125
  Hydrophobic surface: 179.581  Hydrophilic surface: 170.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00073825
ASINEX-ZINC00094366